46237670
  -OEChem-06302402213D

 52 53  0     0  0  0  0  0  0999 V2000
    1.4219    2.5607    2.0283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    2.4219   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    1.1471    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -1.4917   -3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.2895    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -2.4415    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    3.3847    2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    1.8114   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    3.0078    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.5776   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.9353   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.4675   -2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.1746   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.4085   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    1.1087    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.4068    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -0.0581    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    1.0310    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -0.2136    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.3027    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -1.3805    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    2.1057   -2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.2003    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -2.3463   -3.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.4092   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -2.3669    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -1.0705   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -3.6737    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -0.7944   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -4.7449    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    3.4860    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    3.7800   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    0.2270   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.8567   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -0.0050    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    1.9334    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -2.3671    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.1583   -3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    1.1449   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    2.8729   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -0.7967    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.1955   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    0.5260    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1535   -3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -2.8180   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -1.8262   -3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197   -2.2425    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -1.7232   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -2.0407    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.6588    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400   -0.5493   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -5.6951    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  3  0  0  0  0
 28 30  3  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46237670

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
157
95
94
146
36
109
32
93
131
123
43
122
22
105
50
164
53
97
25
26
4
90
127
31
118
100
73
120
147
101
52
111
106
103
51
39
57
24
96
133
138
3
44
154
130
38
66
117
125
70
60
107
152
126
18
19
6
167
63
85
141
30
7
56
165
161
132
99
17
34
87
114
145
37
5
160
2
135
153
45
41
78
82
108
162
69
148
47
150
91
62
9
21
116
27
92
76
28
23
74
61
142
151
46
139
112
83
98
20
163
158
72
59
119
136
104
159
13
89
49
67
8
75
58
55
64
88
143
113
140
102
134
35
48
115
128
77
33
86
84
14
166
79
121
54
149
81
80
155
12
42
156
144
68
129
137
40
16
110
71
124
10
11
29
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.37
10 0.08
11 0.08
12 -0.15
13 -0.15
14 0.08
15 0.09
16 0.62
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.28
23 0.28
24 0.28
25 0.48
26 0.48
27 -0.2
28 -0.2
29 -0.18
3 -0.36
30 -0.18
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.36
5 -0.36
51 0.18
52 0.18
6 -0.36
7 -0.57
8 -0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 15 17 18 19 20 21 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02C187E600000001

> <PUBCHEM_MMFF94_ENERGY>
117.4686

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 14784280050367175074
13165053 137 13930124901817090308
14114207 22 17749650958065415906
17492 54 17343790575228610189
20600515 1 18043839625918339076
23419403 2 18269540775756627752
3027735 51 18114184081849767352
3797600 57 14907635475394406902
392239 28 13614249212454815678
513532 50 18196627783705399709
6669772 16 17839163453121526827
9925002 15 17905891370728660043

> <PUBCHEM_SHAPE_MULTIPOLES>
586.02
7.62
4.47
3.57
10.24
2.98
-1.55
3.35
-5.11
-3.52
2.75
-0.33
0.66
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.074

> <PUBCHEM_SHAPE_VOLUME>
336.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
